Information card for entry 1549397

Structure parameters

• Chemical name: 1-(hex-5-ynyl)-3-(3-(2-(trimethylsilyl)ethynyl)phenyl)thiourea
• Formula: C24 H36 N2 S Si
• Calculated formula: C24 H36 N2 S Si
• SMILES: S=C(NCCCCC#C)Nc1cc(ccc1)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: The secondary structures of PEG-functionalized random copolymers derived from (R)- and (S)- families of alkyne polycarbodiimides
• Authors of publication: Kulikov, Oleg V.; Siriwardane, Dumindika A.; Budhathoki-Uprety, Januka; McCandless, Gregory T.; Mahmood, Samsuddin F.; Novak, Bruce M.
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 2759
• a: 24.712 ± 0.007 Å
• b: 8.4842 ± 0.0015 Å
• c: 24.907 ± 0.006 Å
• α: 90°
• β: 101.616 ± 0.01°
• γ: 90°
• Cell volume: 5115 ± 2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No